1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C20H19BrN2O4 — CID 75457317

IUPAC1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCCN2C(=O)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H19BrN2O4/c21-15-11-18-17(26-6-7-27-18)9-14(15)10-19(24)23-5-1-2-12-8-13(20(22)25)3-4-16(12)23/h3-4,8-9,11H,1-2,5-7,10H2,(H2,22,25)
InChIKeyAWKDIFGGDRLXBA-UHFFFAOYSA-N
MW431.29 g/mol
LogP2.84
Rot. Bonds3

About 1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide

1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 75457317) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID75457317
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCCN2C(=O)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H19BrN2O4/c21-15-11-18-17(26-6-7-27-18)9-14(15)10-19(24)23-5-1-2-12-8-13(20(22)25)3-4-16(12)23/h3-4,8-9,11H,1-2,5-7,10H2,(H2,22,25)
InChIKeyAWKDIFGGDRLXBA-UHFFFAOYSA-N
XLogP2.84
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(oxolan-2-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167985111
1-(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110737728
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanone
CID 113199468
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
4-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 56580624
1-(2-chloroacetyl)-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167804593
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 45349830
3-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]-4-fluorobenzamide
CID 43823759
2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110857070
1-[6-(2-aminoacetyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 82341227
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
CID 82258964

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 75457317) is 1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide is NC(=O)c1ccc2c(c1)CCCN2C(=O)Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is AWKDIFGGDRLXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c21-15-11-18-17(26-6-7-27-18)9-14(15)10-19(24)23-5-1-2-12-8-13(20(22)25)3-4-16(12)23/h3-4,8-9,11H,1-2,5-7,10H2,(H2,22,25).
What are the key properties of 1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 75457317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).